# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t3-snos-mtn
_database_code_depnum_ccdc_archive 'CCDC 1994969'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        T3-SnOS-MTN
_chemical_formula_moiety         '1(H8 O8 S16 Sn10)'
_chemical_formula_sum            'H8 O8 S16 Sn10'
_chemical_formula_weight         1835.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1620 4.3560 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+1/4'
'x+1/4, -z, y+1/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'z+1/4, y+1/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+1/4, -z'
'-y, -x, -z'
'-x, z+1/4, y+1/4'
'-x, -z, -y'
'z+1/4, -y, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+3/4'
'x+1/4, -z+1/2, y+3/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'z+1/4, y+3/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+3/4, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+3/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x+3/4, -z, y+3/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'z+3/4, y+1/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+1/4, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z+1/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'z+3/4, -y, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+1/4'
'x+3/4, -z+1/2, y+1/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'z+3/4, y+3/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+3/4, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'z+3/4, -y+1/2, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x-1/4, z, -y-1/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-1/4, y'
'-z-1/4, -y-1/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-1/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-1/4, z'
'y, x, z'
'x, -z-1/4, -y-1/4'
'x, z, y'
'-z-1/4, y, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z+1/4'
'-x-1/4, z+1/2, -y+1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-z-1/4, -y+1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x+1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-z-1/4, y+1/2, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-z+1/4, -y-1/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z-1/4, -y+1/4'
'x+1/2, z, y+1/2'
'-z+1/4, y, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/4, z+1/2, -y-1/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z+1/4, y'
'-z+1/4, -y+1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x+1/4, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-z+1/4, y+1/2, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   74.1412(3)
_cell_length_b                   74.1412(3)
_cell_length_c                   74.1412(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     407548(6)
_cell_formula_units_Z            136
_cell_measurement_reflns_used    26247
_cell_measurement_temperature    77
_cell_measurement_theta_max      54.7020
_cell_measurement_theta_min      3.0850
_shelx_estimated_absorpt_T_max   0.186
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    12.688
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             112608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            71222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        39.978
_diffrn_reflns_theta_max         39.978
_diffrn_reflns_theta_min         3.109
_diffrn_ambient_temperature      77.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5839
_reflns_number_total             8546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H7A(0.16667) H7B(0.16667) H11B(0.16667)
 H11A(0.16667)
3.a Riding coordinates:
 O9(H9A,H9B), O6(H6A,H6B), O3(H3B,H3A), O1(H1A,H1B), O7(H7A,H7B), O11(H11B,H11A)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn5 Sn 0.33182(2) 0.41818(2) 0.09341(2) 0.1640(4) Uani 1 2 d S T P . .
Sn9 Sn 0.29367(2) 0.49041(2) -0.00959(2) 0.1848(5) Uani 1 2 d S T P . .
Sn3 Sn 0.32091(2) 0.46302(2) 0.10620(2) 0.1736(4) Uani 1 1 d . . . . .
Sn12 Sn 0.40903(2) 0.40903(2) -0.09097(2) 0.2121(9) Uani 1 6 d S T P . .
Sn10 Sn 0.33891(2) 0.47906(2) -0.02094(2) 0.1993(5) Uani 1 2 d S T P . .
Sn6 Sn 0.34829(2) 0.43573(2) 0.13480(2) 0.1779(4) Uani 1 1 d . . . . .
Sn4 Sn 0.36575(2) 0.45194(2) 0.09291(2) 0.1893(4) Uani 1 1 d . . . . .
Sn8 Sn 0.24823(2) 0.50177(2) 0.00177(2) 0.2075(8) Uani 1 6 d S T P . .
Sn7 Sn 0.33053(2) 0.41947(2) 0.17617(2) 0.2193(6) Uani 1 2 d S T P . .
Sn11 Sn 0.30480(2) 0.44520(2) -0.02089(2) 0.1808(5) Uani 1 2 d S T P . .
Sn2 Sn 0.30329(2) 0.44671(2) 0.14785(2) 0.1886(5) Uani 1 2 d S T P . .
Sn13 Sn 0.375000 0.375000 -0.09112(2) 0.1926(7) Uani 1 4 d S T P . .
Sn1 Sn 0.27605(2) 0.47395(2) 0.11922(2) 0.2042(5) Uani 1 2 d S T P . .
S5 S 0.30845(4) 0.44155(4) 0.08158(5) 0.1630(12) Uani 1 2 d S T P . .
S9 S 0.34680(4) 0.40320(4) 0.12142(6) 0.1696(12) Uani 1 2 d S T P . .
S12 S 0.29010(4) 0.45990(4) 0.00773(6) 0.1853(14) Uani 1 2 d S T P . .
S4 S 0.33166(5) 0.46661(4) 0.13928(4) 0.1879(10) Uani 1 1 d . . . . .
S3 S 0.30796(5) 0.44204(5) 0.17990(7) 0.238(2) Uani 1 2 d S T P . .
S8 S 0.37740(4) 0.44587(4) 0.12224(5) 0.1972(12) Uani 1 1 d . . . . .
S2 S 0.30014(5) 0.48861(4) 0.10361(5) 0.2016(12) Uani 1 1 d . . . . .
S6 S 0.34580(5) 0.47717(4) 0.08947(5) 0.1925(11) Uani 1 1 d . . . . .
S1 S 0.27980(4) 0.47020(4) 0.15094(7) 0.221(2) Uani 1 2 d S T P . .
S7 S 0.35922(5) 0.42949(5) 0.16518(5) 0.2144(13) Uani 1 1 d . . . . .
S10 S 0.32408(4) 0.39158(4) 0.07535(4) 0.1779(10) Uani 1 1 d . . . . .
S11 S 0.27795(7) 0.51105(5) 0.01105(5) 0.2084(17) Uani 1 2 d S T P . .
S13 S 0.32439(7) 0.49947(5) -0.00053(5) 0.1957(16) Uani 1 2 d S T P . .
S14 S 0.33704(4) 0.48652(5) -0.05234(5) 0.1944(11) Uani 1 1 d . . . . .
S16 S 0.39253(5) 0.39253(5) -0.06849(6) 0.1995(16) Uani 1 2 d S T P . .
O9 O 0.36997(11) 0.48549(11) -0.01451(11) 0.204(4) Uani 1 2 d S T P . .
H9A H 0.375035 0.486546 -0.003920 0.306 Uiso 0.5 1 d R U P . .
H9B H 0.378675 0.487306 -0.022100 0.306 Uiso 0.5 1 d R U P . .
O6 O 0.39207(8) 0.46280(10) 0.07735(10) 0.195(3) Uani 1 1 d . . . . .
H6A H 0.402008 0.466910 0.082029 0.292 Uiso 1 1 d R U . . .
H6B H 0.393768 0.463500 0.065759 0.292 Uiso 1 1 d R U . . .
O3 O 0.33704(12) 0.41296(12) 0.20729(13) 0.279(8) Uani 1 2 d S T P . .
H3B H 0.344769 0.405220 0.211554 0.419 Uiso 1 2 d R U P . .
H3A H 0.332179 0.417810 0.216804 0.419 Uiso 1 2 d R U P . .
O4 O 0.32317(8) 0.42683(8) 0.14423(11) 0.156(3) Uani 1 2 d S T P . .
S15 S 0.30606(6) 0.44394(6) -0.05606(6) 0.171(2) Uani 1 6 d S T P . .
O1 O 0.25339(6) 0.49661(6) 0.11807(15) 0.218(5) Uani 1 2 d S T P . .
H1A H 0.248080 0.501950 0.127093 0.328 Uiso 1 2 d R U P . .
H1B H 0.248540 0.501490 0.108553 0.328 Uiso 1 2 d R U P . .
O5 O 0.33832(7) 0.44080(7) 0.10900(8) 0.1439(17) Uani 1 1 d . . . . .
O7 O 0.23057(14) 0.51943(14) 0.01943(14) 0.240(9) Uani 1 6 d S T P . .
H7A H 0.230213 0.520010 0.031380 0.360 Uiso 0.3333 2 d R U P . .
H7B H 0.222633 0.527590 0.016220 0.360 Uiso 0.3333 2 d R U P . .
O2 O 0.29998(8) 0.45002(8) 0.11957(11) 0.156(3) Uani 1 2 d S T P . .
O10 O 0.27722(8) 0.44423(13) -0.02722(8) 0.169(3) Uani 1 2 d S T P . .
O8 O 0.26798(14) 0.48202(14) -0.01798(14) 0.177(6) Uani 1 6 d S T P . .
O12 O 0.38958(14) 0.38958(14) -0.11042(14) 0.177(5) Uani 1 6 d S T P . .
O11 O 0.42808(12) 0.42808(12) -0.07192(12) 0.251(10) Uani 1 6 d S T P . .
H11B H 0.436021 0.436180 -0.075190 0.377 Uiso 0.3333 2 d R U P . .
H11A H 0.428441 0.428600 -0.060040 0.377 Uiso 0.3333 2 d R U P . .
S17 S 0.35104(6) 0.39896(6) -0.10104(6) 0.199(3) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn5 S5 2.602(4) . y
Sn5 S9 2.604(4) . y
Sn5 S10 2.452(3) . y
Sn5 S10 2.452(3) 115_665 y
Sn5 O5 2.093(6) 115_665 y
Sn5 O5 2.093(6) . y
Sn9 S12 2.615(3) . y
Sn9 S12 2.614(3) 87 y
Sn9 S11 2.458(5) . y
Sn9 S13 2.467(5) . y
Sn9 O10 2.054(9) 87 y
Sn9 O8 2.098(4) . y
Sn3 S5 2.592(3) . y
Sn3 S4 2.593(3) . y
Sn3 S2 2.451(4) . y
Sn3 S6 2.459(3) . y
Sn3 O5 2.103(5) . y
Sn3 O2 2.078(4) . y
Sn12 S16 2.402(5) 59_554 y
Sn12 S16 2.402(5) 36_554 y
Sn12 S16 2.402(5) . y
Sn12 O12 2.498(19) . y
Sn12 O11 2.447(16) . y
Sn10 S13 2.396(5) . y
Sn10 S14 2.397(4) . y
Sn10 S14 2.397(4) 142_554 y
Sn10 O9 2.399(8) . y
Sn10 O10 2.543(9) 87 y
Sn6 S9 2.611(3) . y
Sn6 S4 2.621(3) . y
Sn6 S8 2.468(3) . y
Sn6 S7 2.437(4) . y
Sn6 O4 2.096(4) . y
Sn6 O5 2.085(6) . y
Sn4 S8 2.383(4) . y
Sn4 S6 2.398(4) . y
Sn4 S10 2.390(3) 115_665 y
Sn4 O6 2.406(5) . y
Sn4 O5 2.498(6) . y
Sn8 S11 2.409(5) 87 y
Sn8 S11 2.408(5) . y
Sn8 S11 2.409(5) 40_554 y
Sn8 O7 2.267(18) . y
Sn8 O8 2.537(19) . y
Sn7 S3 2.383(6) . y
Sn7 S7 2.396(4) 115_665 y
Sn7 S7 2.396(5) . y
Sn7 O3 2.406(9) . y
Sn7 O4 2.491(8) . y
Sn11 S12 2.623(5) . y
Sn11 S14 2.459(3) 40_554 y
Sn11 S14 2.459(3) 142_554 y
Sn11 S15 2.611(5) . y
Sn11 O10 2.100(5) . y
Sn11 O10 2.100(5) 87 y
Sn2 S4 2.647(3) . y
Sn2 S4 2.647(3) 115_665 y
Sn2 S3 2.426(5) . y
Sn2 S1 2.474(5) . y
Sn2 O4 2.102(8) . y
Sn2 O2 2.125(9) . y
Sn13 S16 2.489(5) . y
Sn13 S16 2.489(5) 75 y
Sn13 O12 2.094(4) 75 y
Sn13 O12 2.094(4) . y
Sn13 S17 2.618(5) 75 y
Sn13 S17 2.618(5) . y
Sn1 S2 2.390(4) . y
Sn1 S2 2.390(4) 115_665 y
Sn1 S1 2.384(6) . y
Sn1 O1 2.377(7) . y
Sn1 O2 2.509(9) . y
O9 H9A 0.8742 142_554 ?
O9 H9A 0.8743 . ?
O9 H9B 0.8669 . ?
O9 H9B 0.8669 142_554 ?
O6 H6A 0.8697 . ?
O6 H6B 0.8700 . ?
O3 H3B 0.8704 . ?
O3 H3A 0.8696 . ?
O1 H1A 0.8712 . ?
O1 H1B 0.8709 . ?
O7 H7A 0.8876 . ?
O7 H7A 0.8876 40_554 ?
O7 H7A 0.8876 87 ?
O7 H7B 0.8771 . ?
O7 H7B 0.8769 87 ?
O7 H7B 0.8769 40_554 ?
O11 H11B 0.8752 . ?
O11 H11B 0.8751 36_554 ?
O11 H11B 0.8751 59_554 ?
O11 H11A 0.8819 . ?
O11 H11A 0.8817 36_554 ?
O11 H11A 0.8817 59_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S5 Sn5 S9 146.82(13) . . y
S10 Sn5 S5 101.28(10) 115_665 . y
S10 Sn5 S5 101.28(10) . . y
S10 Sn5 S9 101.08(10) 115_665 . y
S10 Sn5 S9 101.08(10) . . y
S10 Sn5 S10 94.49(14) . 115_665 y
O5 Sn5 S5 78.81(16) . . y
O5 Sn5 S5 78.82(16) 115_665 . y
O5 Sn5 S9 78.66(16) . . y
O5 Sn5 S9 78.65(16) 115_665 . y
O5 Sn5 S10 85.92(17) . 115_665 y
O5 Sn5 S10 85.92(17) 115_665 . y
O5 Sn5 S10 179.5(2) 115_665 115_665 y
O5 Sn5 S10 179.6(2) . . y
O5 Sn5 O5 93.7(3) . 115_665 y
S12 Sn9 S12 147.08(17) 87 . y
S11 Sn9 S12 100.65(11) . . y
S11 Sn9 S12 100.65(11) . 87 y
S11 Sn9 S13 95.69(17) . . y
S13 Sn9 S12 101.26(8) . . y
S13 Sn9 S12 101.27(8) . 87 y
O10 Sn9 S12 78.83(11) 87 87 y
O10 Sn9 S12 78.83(11) 87 . y
O10 Sn9 S11 177.6(3) 87 . y
O10 Sn9 S13 86.7(3) 87 . y
O10 Sn9 O8 91.1(6) 87 . y
O8 Sn9 S12 78.29(13) . 87 y
O8 Sn9 S12 78.29(13) . . y
O8 Sn9 S11 86.5(5) . . y
O8 Sn9 S13 177.8(5) . . y
S5 Sn3 S4 147.01(11) . . y
S2 Sn3 S5 101.34(12) . . y
S2 Sn3 S4 100.81(11) . . y
S2 Sn3 S6 95.85(13) . . y
S6 Sn3 S5 100.05(10) . . y
S6 Sn3 S4 101.67(11) . . y
O5 Sn3 S5 78.88(18) . . y
O5 Sn3 S4 78.36(18) . . y
O5 Sn3 S2 178.5(2) . . y
O5 Sn3 S6 85.60(17) . . y
O2 Sn3 S5 77.6(2) . . y
O2 Sn3 S4 80.0(2) . . y
O2 Sn3 S2 85.8(2) . . y
O2 Sn3 S6 177.4(2) . . y
O2 Sn3 O5 92.8(3) . . y
S16 Sn12 S16 116.57(8) . 36_554 y
S16 Sn12 S16 116.57(8) . 59_554 y
S16 Sn12 S16 116.57(8) 59_554 36_554 y
S16 Sn12 O12 79.20(13) 36_554 . y
S16 Sn12 O12 79.20(13) 59_554 . y
S16 Sn12 O12 79.20(13) . . y
S16 Sn12 O11 100.80(13) 36_554 . y
S16 Sn12 O11 100.80(13) . . y
S16 Sn12 O11 100.80(13) 59_554 . y
O11 Sn12 O12 180.0(8) . . y
S13 Sn10 S14 116.20(10) . 142_554 y
S13 Sn10 S14 116.20(10) . . y
S13 Sn10 O9 100.4(3) . . y
S13 Sn10 O10 78.3(2) . 87 y
S14 Sn10 S14 116.44(18) 142_554 . y
S14 Sn10 O9 101.70(17) 142_554 . y
S14 Sn10 O9 101.70(17) . . y
S14 Sn10 O10 78.96(13) 142_554 87 y
S14 Sn10 O10 78.97(13) . 87 y
O9 Sn10 O10 178.7(4) . 87 y
S9 Sn6 S4 146.64(11) . . y
S8 Sn6 S9 100.07(10) . . y
S8 Sn6 S4 101.12(11) . . y
S7 Sn6 S9 100.96(12) . . y
S7 Sn6 S4 101.84(11) . . y
S7 Sn6 S8 96.65(13) . . y
O4 Sn6 S9 78.4(2) . . y
O4 Sn6 S4 79.3(2) . . y
O4 Sn6 S8 177.3(2) . . y
O4 Sn6 S7 85.9(2) . . y
O5 Sn6 S9 78.62(18) . . y
O5 Sn6 S4 77.99(17) . . y
O5 Sn6 S8 84.76(18) . . y
O5 Sn6 S7 178.6(2) . . y
O5 Sn6 O4 92.7(3) . . y
S8 Sn4 S6 117.88(12) . . y
S8 Sn4 S10 115.28(12) . 115_665 y
S8 Sn4 O6 101.9(2) . . y
S8 Sn4 O5 78.27(15) . . y
S6 Sn4 O6 100.9(2) . . y
S6 Sn4 O5 78.84(15) . . y
S10 Sn4 S6 115.57(11) 115_665 . y
S10 Sn4 O6 101.15(17) 115_665 . y
S10 Sn4 O5 78.94(15) 115_665 . y
O6 Sn4 O5 179.7(3) . . y
S11 Sn8 S11 116.16(8) . 40_554 y
S11 Sn8 S11 116.16(8) . 87 y
S11 Sn8 S11 116.16(8) 40_554 87 y
S11 Sn8 O8 78.55(13) 40_554 . y
S11 Sn8 O8 78.55(13) 87 . y
S11 Sn8 O8 78.54(13) . . y
O7 Sn8 S11 101.46(12) . . y
O7 Sn8 S11 101.45(13) . 40_554 y
O7 Sn8 S11 101.45(13) . 87 y
O7 Sn8 O8 180.0(9) . . y
S3 Sn7 S7 116.43(10) . . y
S3 Sn7 S7 116.42(10) . 115_665 y
S3 Sn7 O3 99.8(3) . . y
S3 Sn7 O4 78.6(2) . . y
S7 Sn7 S7 115.79(18) 115_665 . y
S7 Sn7 O3 102.16(19) 115_665 . y
S7 Sn7 O3 102.15(19) . . y
S7 Sn7 O4 78.65(13) . . y
S7 Sn7 O4 78.64(13) 115_665 . y
O3 Sn7 O4 178.4(4) . . y
S14 Sn11 S12 101.08(11) 40_554 . y
S14 Sn11 S12 101.08(11) 142_554 . y
S14 Sn11 S14 95.42(17) 142_554 40_554 y
S14 Sn11 S15 101.02(12) 40_554 . y
S14 Sn11 S15 101.02(12) 142_554 . y
S15 Sn11 S12 146.89(17) . . y
O10 Sn11 S12 77.9(2) . . y
O10 Sn11 S12 77.9(2) 87 . y
O10 Sn11 S14 177.7(3) . 142_554 y
O10 Sn11 S14 177.7(3) 87 40_554 y
O10 Sn11 S14 86.8(3) 87 142_554 y
O10 Sn11 S14 86.8(3) . 40_554 y
O10 Sn11 S15 79.1(2) . . y
O10 Sn11 S15 79.1(2) 87 . y
O10 Sn11 O10 91.0(5) . 87 y
S4 Sn2 S4 145.92(14) . 115_665 y
S3 Sn2 S4 101.61(8) . . y
S3 Sn2 S4 101.61(8) . 115_665 y
S3 Sn2 S1 96.35(18) . . y
S1 Sn2 S4 100.92(8) . . y
S1 Sn2 S4 100.92(8) . 115_665 y
O4 Sn2 S4 78.62(9) . 115_665 y
O4 Sn2 S4 78.62(9) . . y
O4 Sn2 S3 85.7(3) . . y
O4 Sn2 S1 178.0(3) . . y
O4 Sn2 O2 92.1(3) . . y
O2 Sn2 S4 77.90(9) . 115_665 y
O2 Sn2 S4 77.91(9) . . y
O2 Sn2 S3 177.7(3) . . y
O2 Sn2 S1 85.9(3) . . y
S16 Sn13 S16 95.2(2) 75 . y
S16 Sn13 S17 100.92(9) . 75 y
S16 Sn13 S17 100.91(10) . . y
S16 Sn13 S17 100.92(10) 75 . y
S16 Sn13 S17 100.92(10) 75 75 y
O12 Sn13 S16 179.3(6) 75 . y
O12 Sn13 S16 179.3(6) . 75 y
O12 Sn13 S16 85.5(5) . . y
O12 Sn13 S16 85.5(5) 75 75 y
O12 Sn13 O12 93.8(10) 75 . y
O12 Sn13 S17 78.93(15) . 75 y
O12 Sn13 S17 78.93(15) 75 75 y
O12 Sn13 S17 78.93(15) . . y
O12 Sn13 S17 78.93(15) 75 . y
S17 Sn13 S17 147.4(3) 75 . y
S2 Sn1 S2 116.44(18) . 115_665 y
S2 Sn1 O2 78.35(13) . . y
S2 Sn1 O2 78.34(13) 115_665 . y
S1 Sn1 S2 116.33(10) . . y
S1 Sn1 S2 116.33(10) . 115_665 y
S1 Sn1 O2 79.9(2) . . y
O1 Sn1 S2 100.93(17) . 115_665 y
O1 Sn1 S2 100.92(17) . . y
O1 Sn1 S1 101.5(3) . . y
O1 Sn1 O2 178.5(3) . . y
Sn3 S5 Sn5 86.23(10) . . ?
Sn3 S5 Sn5 86.23(10) 115_665 . ?
Sn3 S5 Sn3 86.65(13) . 115_665 ?
Sn5 S9 Sn6 85.81(11) . . ?
Sn5 S9 Sn6 85.82(11) . 115_665 ?
Sn6 S9 Sn6 86.18(12) . 115_665 ?
Sn9 S12 Sn9 86.23(14) 40_554 . ?
Sn9 S12 Sn11 85.43(12) 40_554 . ?
Sn9 S12 Sn11 85.42(12) . . ?
Sn3 S4 Sn6 86.29(9) . . ?
Sn3 S4 Sn2 85.73(10) . . ?
Sn6 S4 Sn2 85.26(10) . . ?
Sn7 S3 Sn2 94.99(17) . . ?
Sn4 S8 Sn6 94.89(11) . . ?
Sn1 S2 Sn3 94.57(12) . . ?
Sn4 S6 Sn3 94.39(11) . . ?
Sn1 S1 Sn2 94.18(17) . . ?
Sn7 S7 Sn6 94.47(13) . . ?
Sn4 S10 Sn5 94.26(11) 115_665 . ?
Sn8 S11 Sn9 94.51(18) . . ?
Sn10 S13 Sn9 94.07(17) . . ?
Sn10 S14 Sn11 94.41(13) . 87 ?
Sn12 S16 Sn13 93.67(17) . . ?
Sn10 O9 H9A 127.5 . . ?
Sn10 O9 H9A 127.51(19) . 142_554 ?
Sn10 O9 H9B 128.1 . . ?
Sn10 O9 H9B 128.1(2) . 142_554 ?
H9A O9 H9A 69.7 . 142_554 ?
H9A O9 H9B 66.3 . 142_554 ?
H9A O9 H9B 104.4 . . ?
H9A O9 H9B 104.4 142_554 142_554 ?
H9B O9 H9A 66.3 . 142_554 ?
H9B O9 H9B 69.4 . 142_554 ?
Sn4 O6 H6A 127.8 . . ?
Sn4 O6 H6B 127.7 . . ?
H6A O6 H6B 104.5 . . ?
Sn7 O3 H3B 127.7 . . ?
Sn7 O3 H3A 127.7 . . ?
H3B O3 H3A 104.5 . . ?
Sn6 O4 Sn6 116.6(4) 115_665 . ?
Sn6 O4 Sn7 101.0(2) 115_665 . ?
Sn6 O4 Sn7 101.0(2) . . ?
Sn6 O4 Sn2 116.4(2) 115_665 . ?
Sn6 O4 Sn2 116.4(2) . . ?
Sn2 O4 Sn7 100.7(3) . . ?
Sn11 S15 Sn11 85.85(19) . 87 ?
Sn11 S15 Sn11 85.85(19) . 40_554 ?
Sn11 S15 Sn11 85.85(19) 87 40_554 ?
Sn1 O1 H1A 127.8 . . ?
Sn1 O1 H1B 127.9 . . ?
H1A O1 H1B 104.3 . . ?
Sn5 O5 Sn3 115.6(3) . . ?
Sn5 O5 Sn4 100.9(2) . . ?
Sn3 O5 Sn4 101.2(2) . . ?
Sn6 O5 Sn5 116.3(3) . . ?
Sn6 O5 Sn3 116.7(3) . . ?
Sn6 O5 Sn4 102.1(2) . . ?
Sn8 O7 H7A 128.5 . . ?
Sn8 O7 H7A 128.466(5) . 87 ?
Sn8 O7 H7A 128.466(9) . 40_554 ?
Sn8 O7 H7B 129.0 . . ?
Sn8 O7 H7B 128.997(8) . 40_554 ?
Sn8 O7 H7B 128.997(11) . 87 ?
H7A O7 H7A 85.4 . 87 ?
H7A O7 H7A 85.4 . 40_554 ?
H7A O7 H7A 85.4 87 40_554 ?
H7A O7 H7B 44.5 40_554 87 ?
H7A O7 H7B 47.3 87 40_554 ?
H7A O7 H7B 44.5 . 40_554 ?
H7A O7 H7B 102.5 87 87 ?
H7A O7 H7B 102.5 40_554 40_554 ?
H7A O7 H7B 102.5 . . ?
H7A O7 H7B 47.3 . 87 ?
H7B O7 H7A 47.3 . 40_554 ?
H7B O7 H7A 44.5 . 87 ?
H7B O7 H7B 84.6 . 40_554 ?
H7B O7 H7B 84.6 87 40_554 ?
H7B O7 H7B 84.6 . 87 ?
Sn3 O2 Sn3 117.7(4) 115_665 . ?
Sn3 O2 Sn2 116.0(2) . . ?
Sn3 O2 Sn2 116.0(2) 115_665 . ?
Sn3 O2 Sn1 101.3(3) 115_665 . ?
Sn3 O2 Sn1 101.3(3) . . ?
Sn2 O2 Sn1 100.0(3) . . ?
Sn9 O10 Sn10 100.9(3) 40_554 40_554 ?
Sn9 O10 Sn11 117.6(3) 40_554 . ?
Sn9 O10 Sn11 117.6(3) 40_554 40_554 ?
Sn11 O10 Sn10 99.8(3) 40_554 40_554 ?
Sn11 O10 Sn10 99.8(3) . 40_554 ?
Sn11 O10 Sn11 115.7(4) . 40_554 ?
Sn9 O8 Sn9 116.8(3) 87 . ?
Sn9 O8 Sn9 116.8(3) 40_554 87 ?
Sn9 O8 Sn9 116.8(3) 40_554 . ?
Sn9 O8 Sn8 100.5(5) 40_554 . ?
Sn9 O8 Sn8 100.5(5) . . ?
Sn9 O8 Sn8 100.5(5) 87 . ?
Sn13 O12 Sn12 101.6(5) . . ?
Sn13 O12 Sn12 101.6(5) 125_655 . ?
Sn13 O12 Sn12 101.6(5) 154_565 . ?
Sn13 O12 Sn13 116.0(3) 125_655 . ?
Sn13 O12 Sn13 116.0(3) 154_565 125_655 ?
Sn13 O12 Sn13 116.0(3) 154_565 . ?
Sn12 O11 H11B 128.6 . . ?
Sn12 O11 H11B 128.654(8) . 59_554 ?
Sn12 O11 H11B 128.654(8) . 36_554 ?
Sn12 O11 H11A 128.234(5) . 59_554 ?
Sn12 O11 H11A 128.234(7) . 36_554 ?
Sn12 O11 H11A 128.3 . . ?
H11B O11 H11B 85.1 . 36_554 ?
H11B O11 H11B 85.1 59_554 36_554 ?
H11B O11 H11B 85.1 . 59_554 ?
H11B O11 H11A 45.1 36_554 59_554 ?
H11B O11 H11A 103.1 36_554 36_554 ?
H11B O11 H11A 47.1 59_554 36_554 ?
H11B O11 H11A 45.1 . 36_554 ?
H11B O11 H11A 47.1 . 59_554 ?
H11B O11 H11A 103.1 . . ?
H11B O11 H11A 103.1 59_554 59_554 ?
H11A O11 H11B 47.1 . 36_554 ?
H11A O11 H11B 45.1 . 59_554 ?
H11A O11 H11A 85.7 . 59_554 ?
H11A O11 H11A 85.7 . 36_554 ?
H11A O11 H11A 85.7 59_554 36_554 ?
Sn13 S17 Sn13 85.4(2) 152_564 125_655 ?
Sn13 S17 Sn13 85.4(2) 125_655 . ?
Sn13 S17 Sn13 85.4(2) 152_564 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.695 -0.547 -0.893 286516.7 12360.5 '136 C7H12N2,68 C4H10O,34 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 0.8
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
